N-[(2S)-1-amino-1-oxobutan-2-yl]-4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carboxamide;N-[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]-4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carboxamide

C53H68N14O10S — CID 162246929

About N-[(2S)-1-amino-1-oxobutan-2-yl]-4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carboxamide;N-[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]-4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carboxamide

N-[(2S)-1-amino-1-oxobutan-2-yl]-4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carboxamide;N-[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]-4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carboxamide (PubChem CID 162246929) has the molecular formula C53H68N14O10S and a molecular weight of 1093.28 g/mol. Its IUPAC name is N-[(2S)-1-amino-1-oxobutan-2-yl]-4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carboxamide;N-[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]-4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-amino-1-oxobutan-2-yl]-4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carboxamide;N-[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]-4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carboxamide
• PubChem CID: 162246929
• Molecular Formula: C53H68N14O10S
• Molecular Weight: 1093.28 g/mol
• Exact Mass: 1092.50
• IUPAC Name: N-[(2S)-1-amino-1-oxobutan-2-yl]-4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carboxamide;N-[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]-4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carboxamide
• SMILES: CC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc(CN3CCN(C(=O)N[C@@H](CS)C(N)=O)CC3)cc2)c(O)cc1O.CC[C@H](NC(=O)N1CCN(Cc2ccc(-n3c(-c4cc(C(C)C)c(O)cc4O)n[nH]c3=O)cc2)CC1)C(N)=O
• InChI: InChI=1S/C27H35N7O5.C26H33N7O5S/c1-4-21(24(28)37)29-26(38)33-11-9-32(10-12-33)15-17-5-7-18(8-6-17)34-25(30-31-27(34)39)20-13-19(16(2)3)22(35)14-23(20)36;1-15(2)18-11-19(22(35)12-21(18)34)24-29-30-26(38)33(24)17-5-3-16(4-6-17)13-31-7-9-32(10-8-31)25(37)28-20(14-39)23(27)36/h5-8,13-14,16,21,35-36H,4,9-12,15H2,1-3H3,(H2,28,37)(H,29,38)(H,31,39);3-6,11-12,15,20,34-35,39H,7-10,13-14H2,1-2H3,(H2,27,36)(H,28,37)(H,30,38)/t21-;20-/m00/s1
• InChIKey: ZXLRGPUKPWFGQU-UQMKSMMSSA-N
• XLogP: 3.23
• TPSA: 339.62 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 17
• Rotatable Bonds: 16
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1093.28
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-1-oxobutan-2-yl]-4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carboxamide;N-[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]-4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carboxamide?

The IUPAC name of N-[(2S)-1-amino-1-oxobutan-2-yl]-4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carboxamide;N-[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]-4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carboxamide (CID 162246929) is N-[(2S)-1-amino-1-oxobutan-2-yl]-4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carboxamide;N-[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]-4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carboxamide.

What is the SMILES notation for N-[(2S)-1-amino-1-oxobutan-2-yl]-4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carboxamide;N-[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]-4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carboxamide?

The canonical SMILES for N-[(2S)-1-amino-1-oxobutan-2-yl]-4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carboxamide;N-[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]-4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carboxamide is CC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc(CN3CCN(C(=O)N[C@@H](CS)C(N)=O)CC3)cc2)c(O)cc1O.CC[C@H](NC(=O)N1CCN(Cc2ccc(-n3c(-c4cc(C(C)C)c(O)cc4O)n[nH]c3=O)cc2)CC1)C(N)=O.

What is the InChIKey of N-[(2S)-1-amino-1-oxobutan-2-yl]-4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carboxamide;N-[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]-4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carboxamide?

The InChIKey is ZXLRGPUKPWFGQU-UQMKSMMSSA-N. The full InChI is InChI=1S/C27H35N7O5.C26H33N7O5S/c1-4-21(24(28)37)29-26(38)33-11-9-32(10-12-33)15-17-5-7-18(8-6-17)34-25(30-31-27(34)39)20-13-19(16(2)3)22(35)14-23(20)36;1-15(2)18-11-19(22(35)12-21(18)34)24-29-30-26(38)33(24)17-5-3-16(4-6-17)13-31-7-9-32(10-8-31)25(37)28-20(14-39)23(27)36/h5-8,13-14,16,21,35-36H,4,9-12,15H2,1-3H3,(H2,28,37)(H,29,38)(H,31,39);3-6,11-12,15,20,34-35,39H,7-10,13-14H2,1-2H3,(H2,27,36)(H,28,37)(H,30,38)/t21-;20-/m00/s1.

What are the key properties of N-[(2S)-1-amino-1-oxobutan-2-yl]-4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carboxamide;N-[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]-4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carboxamide?

N-[(2S)-1-amino-1-oxobutan-2-yl]-4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carboxamide;N-[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]-4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carboxamide has a molecular weight of 1093.28 g/mol, XLogP of 3.23, 16 rotatable bonds, 11 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-amino-1-oxobutan-2-yl]-4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carboxamide;N-[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]-4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carboxamide is sourced from PubChem (CID 162246929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).